25 |
|
#define G_RUNTIME 6 |
26 |
|
|
27 |
|
//optional parameters |
28 |
< |
#define G_INITIALCONFIG 7 |
29 |
< |
#define G_FINALCONFIG 8 |
30 |
< |
#define G_NMOL 9 |
31 |
< |
#define G_DENSITY 10 |
32 |
< |
#define G_BOX 11 |
33 |
< |
#define G_BOXX 12 |
34 |
< |
#define G_BOXY 13 |
35 |
< |
#define G_BOXZ 14 |
36 |
< |
#define G_SAMPLETIME 15 |
37 |
< |
#define G_STATUSTIME 16 |
38 |
< |
#define G_RRF 17 |
39 |
< |
#define G_DIELECTRIC 18 |
40 |
< |
#define G_TEMPSET 19 |
41 |
< |
#define G_THERMALTIME 20 |
42 |
< |
#define G_USEPBC 21 |
43 |
< |
#define G_MIXINGRULE 22 |
28 |
> |
#define G_INITIALCONFIG 7 |
29 |
> |
#define G_FINALCONFIG 8 |
30 |
> |
#define G_NMOL 9 |
31 |
> |
#define G_DENSITY 10 |
32 |
> |
#define G_BOX 11 |
33 |
> |
#define G_BOXX 12 |
34 |
> |
#define G_BOXY 13 |
35 |
> |
#define G_BOXZ 14 |
36 |
> |
#define G_SAMPLETIME 15 |
37 |
> |
#define G_STATUSTIME 16 |
38 |
> |
#define G_ECR 17 |
39 |
> |
#define G_DIELECTRIC 18 |
40 |
> |
#define G_TEMPSET 19 |
41 |
> |
#define G_THERMALTIME 20 |
42 |
> |
#define G_USEPBC 21 |
43 |
> |
#define G_MIXINGRULE 22 |
44 |
> |
#define G_EST 23 |
45 |
> |
#define G_USERF 24 |
46 |
> |
#define G_TARGETPRESSURE 25 |
47 |
> |
#define G_TAUTHERMOSTAT 26 |
48 |
> |
#define G_TAUBAROSTAT 27 |
49 |
> |
#define G_ZCONSTIME 28 |
50 |
> |
#define G_ZCONSMOLINDEX 29 |
51 |
|
|
52 |
|
|
53 |
|
Globals::Globals(){ |
77 |
|
addHash( "boxZ", G_BOXZ ); |
78 |
|
addHash( "sampleTime", G_SAMPLETIME ); |
79 |
|
addHash( "statusTime", G_STATUSTIME ); |
80 |
< |
addHash( "rRF", G_RRF ); |
80 |
> |
addHash( "electrostaticCutoffRadius", G_ECR ); |
81 |
|
addHash( "dielectric", G_DIELECTRIC ); |
82 |
|
addHash( "tempSet", G_TEMPSET ); |
83 |
|
addHash( "thermalTime", G_THERMALTIME ); |
84 |
|
addHash( "mixingRule", G_MIXINGRULE); |
85 |
< |
addHash( "periodicBox", G_USEPBC); |
86 |
< |
|
85 |
> |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
86 |
> |
addHash( "electrostaticSkinThickness", G_EST ); |
87 |
> |
addHash( "useReactionField", G_USERF ); |
88 |
> |
addHash( "targetPressure", G_TARGETPRESSURE); |
89 |
> |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
90 |
> |
addHash( "tauBarostat", G_TAUBAROSTAT); |
91 |
> |
addHash( "zconsTime", G_ZCONSTIME); |
92 |
> |
addHash( "zconsMolIndex", G_ZCONSMOLINDEX); |
93 |
|
// define some default values |
94 |
|
|
95 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
96 |
|
usePBC = 1; //default periodic boundry conditions to on |
97 |
+ |
useRF = 0; |
98 |
|
|
85 |
– |
|
99 |
|
have_force_field = 0; |
100 |
|
have_n_components = 0; |
101 |
|
have_target_temp = 0; |
115 |
|
have_sample_time = 0; |
116 |
|
have_status_time = 0; |
117 |
|
have_thermal_time = 0; |
118 |
< |
have_rrf = 0; |
118 |
> |
have_ecr = 0; |
119 |
|
have_dielectric = 0; |
120 |
|
have_tempSet = 0; |
121 |
+ |
have_est = 0; |
122 |
+ |
have_target_pressure =0; |
123 |
+ |
have_q_mass = 0; |
124 |
+ |
have_tau_thermostat = 0; |
125 |
+ |
have_tau_barostat = 0; |
126 |
+ |
have_zcons_time = 0; |
127 |
+ |
have_index_of_all_zcons_mols = 0; |
128 |
|
} |
129 |
|
|
130 |
|
Globals::~Globals(){ |
659 |
|
} |
660 |
|
break; |
661 |
|
|
662 |
< |
case G_RRF: |
662 |
> |
case G_ECR: |
663 |
|
switch( the_type ){ |
664 |
|
|
665 |
|
case STRING: |
666 |
|
the_event->err_msg = |
667 |
< |
strdup( "Global error. rRF is not a double or int.\n" ); |
667 |
> |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
668 |
|
return 0; |
669 |
|
break; |
670 |
|
|
671 |
|
case DOUBLE: |
672 |
< |
rRF = the_event->evt.asmt.rhs.dval; |
673 |
< |
have_rrf = 1; |
672 |
> |
ecr = the_event->evt.asmt.rhs.dval; |
673 |
> |
have_ecr = 1; |
674 |
> |
return 1; |
675 |
> |
break; |
676 |
> |
|
677 |
> |
case INT: |
678 |
> |
ecr = (double)the_event->evt.asmt.rhs.ival; |
679 |
> |
have_ecr = 1; |
680 |
|
return 1; |
681 |
|
break; |
682 |
|
|
683 |
+ |
default: |
684 |
+ |
the_event->err_msg = |
685 |
+ |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
686 |
+ |
return 0; |
687 |
+ |
break; |
688 |
+ |
} |
689 |
+ |
break; |
690 |
+ |
|
691 |
+ |
case G_EST: |
692 |
+ |
switch( the_type ){ |
693 |
+ |
|
694 |
+ |
case STRING: |
695 |
+ |
the_event->err_msg = |
696 |
+ |
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
697 |
+ |
return 0; |
698 |
+ |
break; |
699 |
+ |
|
700 |
+ |
case DOUBLE: |
701 |
+ |
est = the_event->evt.asmt.rhs.dval; |
702 |
+ |
have_est = 1; |
703 |
+ |
return 1; |
704 |
+ |
break; |
705 |
+ |
|
706 |
|
case INT: |
707 |
< |
rRF = (double)the_event->evt.asmt.rhs.ival; |
708 |
< |
have_rrf = 1; |
707 |
> |
est = (double)the_event->evt.asmt.rhs.ival; |
708 |
> |
have_est = 1; |
709 |
|
return 1; |
710 |
|
break; |
711 |
|
|
712 |
|
default: |
713 |
|
the_event->err_msg = |
714 |
< |
strdup( "Global error. rRF unrecognized.\n" ); |
714 |
> |
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
715 |
|
return 0; |
716 |
|
break; |
717 |
|
} |
749 |
|
case G_TEMPSET: |
750 |
|
if( the_type == STRING ){ |
751 |
|
|
752 |
< |
if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
753 |
< |
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
752 |
> |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
753 |
> |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
754 |
|
else{ |
755 |
|
the_event->err_msg = |
756 |
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
768 |
|
case G_USEPBC: |
769 |
|
if( the_type == STRING ){ |
770 |
|
|
771 |
< |
if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
772 |
< |
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
771 |
> |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
772 |
> |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
773 |
|
else{ |
774 |
|
the_event->err_msg = |
775 |
< |
strdup( "Global error. periodicBoundryConditions was not \"true\" or \"false\".\n" ); |
775 |
> |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
776 |
|
return 0; |
777 |
|
} |
778 |
|
return 1; |
779 |
|
} |
780 |
|
|
781 |
|
the_event->err_msg = |
782 |
< |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
782 |
> |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
783 |
|
return 0; |
784 |
+ |
break; |
785 |
+ |
|
786 |
+ |
case G_USERF: |
787 |
+ |
if( the_type == STRING ){ |
788 |
+ |
|
789 |
+ |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
790 |
+ |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
791 |
+ |
else{ |
792 |
+ |
the_event->err_msg = |
793 |
+ |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
794 |
+ |
return 0; |
795 |
+ |
} |
796 |
+ |
return 1; |
797 |
+ |
} |
798 |
+ |
|
799 |
+ |
the_event->err_msg = |
800 |
+ |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
801 |
+ |
return 0; |
802 |
+ |
break; |
803 |
+ |
|
804 |
+ |
case G_TARGETPRESSURE: |
805 |
+ |
switch( the_type ){ |
806 |
+ |
|
807 |
+ |
case STRING: |
808 |
+ |
the_event->err_msg = |
809 |
+ |
strdup( "Global error. targetPressure is not a double or int.\n" ); |
810 |
+ |
return 0; |
811 |
+ |
break; |
812 |
+ |
|
813 |
+ |
case DOUBLE: |
814 |
+ |
target_pressure = the_event->evt.asmt.rhs.dval; |
815 |
+ |
have_target_pressure = 1; |
816 |
+ |
return 1; |
817 |
+ |
break; |
818 |
+ |
|
819 |
+ |
case INT: |
820 |
+ |
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
821 |
+ |
have_target_pressure = 1; |
822 |
+ |
return 1; |
823 |
+ |
break; |
824 |
+ |
|
825 |
+ |
default: |
826 |
+ |
the_event->err_msg = |
827 |
+ |
strdup( "Global error. targetPressure unrecognized.\n" ); |
828 |
+ |
return 0; |
829 |
+ |
break; |
830 |
+ |
} |
831 |
|
break; |
832 |
+ |
|
833 |
+ |
case G_TAUTHERMOSTAT: |
834 |
+ |
switch( the_type ){ |
835 |
+ |
|
836 |
+ |
case STRING: |
837 |
+ |
the_event->err_msg = |
838 |
+ |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
839 |
+ |
return 0; |
840 |
+ |
break; |
841 |
+ |
|
842 |
+ |
case DOUBLE: |
843 |
+ |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
844 |
+ |
have_tau_thermostat = 1; |
845 |
+ |
return 1; |
846 |
+ |
break; |
847 |
+ |
|
848 |
+ |
case INT: |
849 |
+ |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
850 |
+ |
have_tau_thermostat = 1; |
851 |
+ |
return 1; |
852 |
+ |
break; |
853 |
+ |
|
854 |
+ |
default: |
855 |
+ |
the_event->err_msg = |
856 |
+ |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
857 |
+ |
return 0; |
858 |
+ |
break; |
859 |
+ |
} |
860 |
+ |
break; |
861 |
+ |
|
862 |
+ |
case G_TAUBAROSTAT: |
863 |
+ |
switch( the_type ){ |
864 |
+ |
|
865 |
+ |
case STRING: |
866 |
+ |
the_event->err_msg = |
867 |
+ |
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
868 |
+ |
return 0; |
869 |
+ |
break; |
870 |
+ |
|
871 |
+ |
case DOUBLE: |
872 |
+ |
tau_barostat = the_event->evt.asmt.rhs.dval; |
873 |
+ |
have_tau_barostat = 1; |
874 |
+ |
return 1; |
875 |
+ |
break; |
876 |
+ |
|
877 |
+ |
case INT: |
878 |
+ |
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
879 |
+ |
have_tau_barostat = 1; |
880 |
+ |
return 1; |
881 |
+ |
break; |
882 |
+ |
|
883 |
+ |
default: |
884 |
+ |
the_event->err_msg = |
885 |
+ |
strdup( "Global error. tauBarostat unrecognized.\n" ); |
886 |
+ |
return 0; |
887 |
+ |
break; |
888 |
+ |
} |
889 |
+ |
break; |
890 |
+ |
|
891 |
+ |
case G_ZCONSTIME: |
892 |
+ |
switch( the_type ){ |
893 |
+ |
|
894 |
+ |
case STRING: |
895 |
+ |
the_event->err_msg = |
896 |
+ |
strdup( "Global error. zcons_time is not a double or int.\n" ); |
897 |
+ |
return 0; |
898 |
+ |
break; |
899 |
+ |
|
900 |
+ |
case DOUBLE: |
901 |
+ |
zcons_time = the_event->evt.asmt.rhs.dval; |
902 |
+ |
return 1; |
903 |
+ |
break; |
904 |
+ |
|
905 |
+ |
case INT: |
906 |
+ |
zcons_time = (double)the_event->evt.asmt.rhs.ival; |
907 |
+ |
have_zcons_time = 1; |
908 |
+ |
return 1; |
909 |
+ |
break; |
910 |
+ |
|
911 |
+ |
default: |
912 |
+ |
the_event->err_msg = |
913 |
+ |
strdup( "Global error. zcons_time unrecognized.\n" ); |
914 |
+ |
return 0; |
915 |
+ |
break; |
916 |
+ |
} |
917 |
+ |
break; |
918 |
+ |
|
919 |
+ |
case G_ZCONSMOLINDEX: |
920 |
+ |
switch( the_type ){ |
921 |
+ |
|
922 |
+ |
case STRING: |
923 |
+ |
the_event->err_msg = |
924 |
+ |
strdup( "Global error. zconsMolIndex is not a int.\n" ); |
925 |
+ |
return 0; |
926 |
+ |
break; |
927 |
+ |
|
928 |
+ |
case INT: |
929 |
+ |
zconsMolIndex.push_back(the_event->evt.asmt.rhs.ival); |
930 |
+ |
have_index_of_all_zcons_mols = 1; |
931 |
+ |
return 1; |
932 |
+ |
break; |
933 |
+ |
|
934 |
+ |
default: |
935 |
+ |
the_event->err_msg = |
936 |
+ |
strdup( "Global error. zconsMolIndex unrecognized.\n" ); |
937 |
+ |
return 0; |
938 |
+ |
break; |
939 |
+ |
} |
940 |
+ |
break; |
941 |
+ |
|
942 |
+ |
// add more token cases here. |
943 |
+ |
|
944 |
|
} |
945 |
|
} |
946 |
|
|